Crystallography Open Database

Information card for entry 1513373

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Structure parameters

Formula	C11 H18 O6
Calculated formula	C11 H18 O6
SMILES	O.O=C1O[C@H]2[C@@H](O)[C@]1([C@H](O)[C@H](O)C)[C@H](C=C2)C
Title of publication	Dioxatricyclic and Oxabicyclic Polyketides from Trichocladium opacum.
Authors of publication	Chen, Shenxi; Ren, Fengxia; Niu, Shubin; Liu, Xingzhong; Che, Yongsheng
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	1
Pages of publication	9 - 14
a	6.6087 ± 0.0005 Å
b	6.6339 ± 0.0004 Å
c	27.605 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1210.24 ± 0.15 Å³
Cell temperature	103.1 K
Ambient diffraction temperature	103.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1718
Residual factor for significantly intense reflections	0.1693
Weighted residual factors for significantly intense reflections	0.4022
Weighted residual factors for all reflections included in the refinement	0.4033
Goodness-of-fit parameter for all reflections included in the refinement	0.35
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513373.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513373.cif
104248	2014-03-10	cif/ Adding structures of 1513373 via cif-deposit CGI script.	1513373.cif